Information card for entry 2204308

Structure parameters

• Chemical name: 3,3-Dimethyl-7-phenyl-2-oxa-1,4-dithia-5,6,8,9-tetraaza-3H-cyclopenta[f]azulene 1,1-dioxide
• Formula: C14 H12 N4 O3 S2
• Calculated formula: C14 H12 N4 O3 S2
• SMILES: S1c2nnc(n2N=CC2=C1C(OS2(=O)=O)(C)C)c1ccccc1
• Title of publication: 3,3-Dimethyl-7-phenyl-2-oxa-1,4-dithia-5,6,8,9-tetraaza-3<i>H</i>-cyclopenta[<i>f</i>]azulene 1,1-dioxide
• Authors of publication: Li Tian; Lun-Zu Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1826 - o1827
• a: 7.29 ± 0.002 Å
• b: 22.131 ± 0.007 Å
• c: 9.513 ± 0.003 Å
• α: 90°
• β: 90.115 ± 0.005°
• γ: 90°
• Cell volume: 1534.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes